Useful functions

Reading Spectra from a File

For ease of use, a function named read_one_spectrum is provided in the ms_entropy package, allowing you to easily read spectra from a file. Here is an example of how you can use it:

from ms_entropy import read_one_spectrum
for spectrum in read_one_spectrum('path/to/spectrum/file'):
    print(spectrum)

This function returns a dictionary, where each key-value pair corresponds to a specific metadata of the spectrum.

Currently, the read_one_spectrum function supports the following file formats: .mgf, .msp, .mzML, and .lbm2 from the MS-DIAL software.